4,6-diamino-14-(2-chlorophenyl)-8-imino-12-oxo-9-thia-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5-tetraene-5-carbonitrile

C18H13ClN6OS — CID 3788371

IUPAC4,6-diamino-14-(2-chlorophenyl)-8-imino-12-oxo-9-thia-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5-tetraene-5-carbonitrile
SMILES[H]/N=c1\sc2c(c3nc(N)c(C#N)c(N)c13)C(c1ccccc1Cl)CC(=O)N2
InChIInChI=1S/C18H13ClN6OS/c19-10-4-2-1-3-7(10)8-5-11(26)24-18-12(8)15-13(17(23)27-18)14(21)9(6-20)16(22)25-15/h1-4,8,23H,5H2,(H,24,26)(H4,21,22,25)/b23-17-
InChIKeyIABMISNOPMLJAR-QJOMJCCJSA-N
MW396.86 g/mol
LogP2.94
Rot. Bonds1

About 4,6-diamino-14-(2-chlorophenyl)-8-imino-12-oxo-9-thia-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5-tetraene-5-carbonitrile

4,6-diamino-14-(2-chlorophenyl)-8-imino-12-oxo-9-thia-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5-tetraene-5-carbonitrile (PubChem CID 3788371) has the molecular formula C18H13ClN6OS and a molecular weight of 396.86 g/mol. Its IUPAC name is 4,6-diamino-14-(2-chlorophenyl)-8-imino-12-oxo-9-thia-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5-tetraene-5-carbonitrile.

Molecular Properties

Compound Name4,6-diamino-14-(2-chlorophenyl)-8-imino-12-oxo-9-thia-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5-tetraene-5-carbonitrile
PubChem CID3788371
Molecular FormulaC18H13ClN6OS
Molecular Weight396.86 g/mol
Exact Mass396.06
IUPAC Name4,6-diamino-14-(2-chlorophenyl)-8-imino-12-oxo-9-thia-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5-tetraene-5-carbonitrile
SMILES[H]/N=c1\sc2c(c3nc(N)c(C#N)c(N)c13)C(c1ccccc1Cl)CC(=O)N2
InChIInChI=1S/C18H13ClN6OS/c19-10-4-2-1-3-7(10)8-5-11(26)24-18-12(8)15-13(17(23)27-18)14(21)9(6-20)16(22)25-15/h1-4,8,23H,5H2,(H,24,26)(H4,21,22,25)/b23-17-
InChIKeyIABMISNOPMLJAR-QJOMJCCJSA-N
XLogP2.94
TPSA141.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.86
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4,6-diamino-14-(2-chlorophenyl)-8-imino-12-oxo-9-thia-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5-tetraene-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,6-diamino-14-(2-chlorophenyl)-8-imino-12-oxo-9-thia-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5-tetraene-5-carbonitrile?
The IUPAC name of 4,6-diamino-14-(2-chlorophenyl)-8-imino-12-oxo-9-thia-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5-tetraene-5-carbonitrile (CID 3788371) is 4,6-diamino-14-(2-chlorophenyl)-8-imino-12-oxo-9-thia-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5-tetraene-5-carbonitrile.
What is the SMILES notation for 4,6-diamino-14-(2-chlorophenyl)-8-imino-12-oxo-9-thia-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5-tetraene-5-carbonitrile?
The canonical SMILES for 4,6-diamino-14-(2-chlorophenyl)-8-imino-12-oxo-9-thia-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5-tetraene-5-carbonitrile is [H]/N=c1\sc2c(c3nc(N)c(C#N)c(N)c13)C(c1ccccc1Cl)CC(=O)N2.
What is the InChIKey of 4,6-diamino-14-(2-chlorophenyl)-8-imino-12-oxo-9-thia-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5-tetraene-5-carbonitrile?
The InChIKey is IABMISNOPMLJAR-QJOMJCCJSA-N. The full InChI is InChI=1S/C18H13ClN6OS/c19-10-4-2-1-3-7(10)8-5-11(26)24-18-12(8)15-13(17(23)27-18)14(21)9(6-20)16(22)25-15/h1-4,8,23H,5H2,(H,24,26)(H4,21,22,25)/b23-17-.
What are the key properties of 4,6-diamino-14-(2-chlorophenyl)-8-imino-12-oxo-9-thia-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5-tetraene-5-carbonitrile?
4,6-diamino-14-(2-chlorophenyl)-8-imino-12-oxo-9-thia-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5-tetraene-5-carbonitrile has a molecular weight of 396.86 g/mol, XLogP of 2.94, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diamino-14-(2-chlorophenyl)-8-imino-12-oxo-9-thia-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5-tetraene-5-carbonitrile is sourced from PubChem (CID 3788371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).